Re: GUGA

Posted by Per-Olof Widmark on November 10, 1999 at 14:07:30:

In Reply to: GUGA posted by Dr. Keith T. Kuwata on October 20, 1999 at 08:16:57:

: I am still struggling to do MRCI via MOLCAS. Since a full CI
: is impossible, I want to use a set of reference configurations.
: For one of the species I want to study, the configurations
: with CI coefficient > 0.05 are

: conf/sym 11111 Coeff Weight
: 2 2u200 -.60995 .37203
: 6 2udu0 -.43099 .18575
: 16 2uud0 .24891 .06196
: 22 2u020 .60850 .37027
: 53 0u202 -.06125 .00375
: 74 0u022 .06111 .00373

:
: My question is, how do I specify u(p) vs. d(own) in my
: guga input deck?

: Thanks for your help,

: Keith Kuwata

In GUGA you cannot specify up or down, only
occupation number for orbitals. This means that
for the CSF's with three open shells you get
two different CSF's in the CI, namely uud and udu.
In the example above you have precisely this.
The input for your example would then be:

Reference
5 5
21200
21110
21020
01202
01022

Per-Olof Widmark

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Comments:
: : I am still struggling to do MRCI via MOLCAS. Since a full CI : : is impossible, I want to use a set of reference configurations. : : For one of the species I want to study, the configurations : : with CI coefficient > 0.05 are : : conf/sym 11111 Coeff Weight : : 2 2u200 -.60995 .37203 : : 6 2udu0 -.43099 .18575 : : 16 2uud0 .24891 .06196 : : 22 2u020 .60850 .37027 : : 53 0u202 -.06125 .00375 : : 74 0u022 .06111 .00373 : : : : My question is, how do I specify u(p) vs. d(own) in my : : guga input deck? : : Thanks for your help, : : Keith Kuwata : In GUGA you cannot specify up or down, only : occupation number for orbitals. This means that : for the CSF's with three open shells you get : two different CSF's in the CI, namely uud and udu. : In the example above you have precisely this. : The input for your example would then be: : Reference : 5 5 : 21200 : 21110 : 21020 : 01202 : 01022 : Per-Olof Widmark